USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 145 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -145:sc= 0.456 (180deg=0.0994) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.264 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 42:sc= -0.199 USER MOD Single : A 17 GLN : amide:sc= -0.779 K(o=-0.78,f=-3.4!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.610 1.773 -0.218 1.00 13.03 N ATOM 2 CA CYS A 1 2.803 0.667 -0.719 1.00 24.44 C ATOM 3 C CYS A 1 3.678 -0.540 -1.044 1.00 64.51 C ATOM 4 O CYS A 1 4.452 -0.519 -2.001 1.00 61.25 O ATOM 5 CB CYS A 1 2.026 1.097 -1.964 1.00 10.51 C ATOM 6 SG CYS A 1 3.036 1.965 -3.207 1.00 54.24 S ATOM 0 H1 CYS A 1 3.074 2.295 0.505 1.00 13.03 H new ATOM 0 H2 CYS A 1 4.486 1.401 0.202 1.00 13.03 H new ATOM 0 H3 CYS A 1 3.847 2.413 -1.003 1.00 13.03 H new ATOM 0 HA CYS A 1 2.097 0.383 0.061 1.00 24.44 H new ATOM 0 HB2 CYS A 1 1.581 0.215 -2.424 1.00 10.51 H new ATOM 0 HB3 CYS A 1 1.205 1.746 -1.661 1.00 10.51 H new ATOM 11 N ASP A 2 3.550 -1.591 -0.241 1.00 74.03 N ATOM 12 CA ASP A 2 4.327 -2.808 -0.444 1.00 70.11 C ATOM 13 C ASP A 2 3.676 -3.993 0.263 1.00 1.31 C ATOM 14 O ASP A 2 2.682 -3.836 0.971 1.00 55.44 O ATOM 15 CB ASP A 2 5.756 -2.617 0.066 1.00 43.55 C ATOM 16 CG ASP A 2 6.674 -2.033 -0.991 1.00 1.25 C ATOM 17 OD1 ASP A 2 7.178 -2.806 -1.832 1.00 51.13 O ATOM 18 OD2 ASP A 2 6.888 -0.803 -0.976 1.00 10.32 O ATOM 0 H ASP A 2 2.915 -1.624 0.557 1.00 74.03 H new ATOM 0 HA ASP A 2 4.356 -3.017 -1.513 1.00 70.11 H new ATOM 0 HB2 ASP A 2 5.744 -1.960 0.936 1.00 43.55 H new ATOM 0 HB3 ASP A 2 6.152 -3.577 0.397 1.00 43.55 H new ATOM 23 N MET A 3 4.244 -5.178 0.066 1.00 72.05 N ATOM 24 CA MET A 3 3.718 -6.389 0.685 1.00 64.33 C ATOM 25 C MET A 3 4.022 -6.411 2.179 1.00 35.25 C ATOM 26 O MET A 3 3.193 -6.837 2.983 1.00 32.21 O ATOM 27 CB MET A 3 4.312 -7.629 0.014 1.00 61.42 C ATOM 28 CG MET A 3 5.827 -7.708 0.114 1.00 32.44 C ATOM 29 SD MET A 3 6.556 -8.732 -1.178 1.00 43.04 S ATOM 30 CE MET A 3 7.327 -10.018 -0.198 1.00 11.42 C ATOM 0 H MET A 3 5.068 -5.326 -0.517 1.00 72.05 H new ATOM 0 HA MET A 3 2.636 -6.395 0.552 1.00 64.33 H new ATOM 0 HB2 MET A 3 3.879 -8.520 0.468 1.00 61.42 H new ATOM 0 HB3 MET A 3 4.025 -7.636 -1.037 1.00 61.42 H new ATOM 0 HG2 MET A 3 6.244 -6.703 0.054 1.00 32.44 H new ATOM 0 HG3 MET A 3 6.102 -8.110 1.089 1.00 32.44 H new ATOM 0 HE1 MET A 3 7.821 -10.731 -0.858 1.00 11.42 H new ATOM 0 HE2 MET A 3 8.063 -9.573 0.472 1.00 11.42 H new ATOM 0 HE3 MET A 3 6.567 -10.533 0.389 1.00 11.42 H new ATOM 40 N GLU A 4 5.214 -5.950 2.544 1.00 52.10 N ATOM 41 CA GLU A 4 5.625 -5.918 3.943 1.00 60.54 C ATOM 42 C GLU A 4 4.923 -4.789 4.691 1.00 72.01 C ATOM 43 O GLU A 4 4.561 -4.934 5.859 1.00 40.33 O ATOM 44 CB GLU A 4 7.142 -5.749 4.048 1.00 41.45 C ATOM 45 CG GLU A 4 7.677 -4.561 3.265 1.00 62.43 C ATOM 46 CD GLU A 4 8.834 -4.934 2.358 1.00 72.23 C ATOM 47 OE1 GLU A 4 9.817 -4.166 2.305 1.00 23.25 O ATOM 48 OE2 GLU A 4 8.756 -5.993 1.700 1.00 14.22 O ATOM 0 H GLU A 4 5.912 -5.594 1.891 1.00 52.10 H new ATOM 0 HA GLU A 4 5.340 -6.865 4.401 1.00 60.54 H new ATOM 0 HB2 GLU A 4 7.415 -5.635 5.097 1.00 41.45 H new ATOM 0 HB3 GLU A 4 7.626 -6.658 3.690 1.00 41.45 H new ATOM 0 HG2 GLU A 4 6.873 -4.134 2.665 1.00 62.43 H new ATOM 0 HG3 GLU A 4 8.001 -3.788 3.961 1.00 62.43 H new ATOM 55 N VAL A 5 4.734 -3.663 4.010 1.00 70.44 N ATOM 56 CA VAL A 5 4.075 -2.509 4.608 1.00 1.33 C ATOM 57 C VAL A 5 2.927 -2.016 3.734 1.00 23.40 C ATOM 58 O VAL A 5 3.108 -1.753 2.545 1.00 33.12 O ATOM 59 CB VAL A 5 5.066 -1.352 4.835 1.00 43.33 C ATOM 60 CG1 VAL A 5 5.753 -0.974 3.531 1.00 12.21 C ATOM 61 CG2 VAL A 5 4.354 -0.151 5.439 1.00 21.24 C ATOM 0 H VAL A 5 5.028 -3.526 3.043 1.00 70.44 H new ATOM 0 HA VAL A 5 3.680 -2.834 5.571 1.00 1.33 H new ATOM 0 HB VAL A 5 5.830 -1.684 5.538 1.00 43.33 H new ATOM 0 HG11 VAL A 5 6.449 -0.155 3.711 1.00 12.21 H new ATOM 0 HG12 VAL A 5 6.298 -1.835 3.144 1.00 12.21 H new ATOM 0 HG13 VAL A 5 5.005 -0.661 2.803 1.00 12.21 H new ATOM 0 HG21 VAL A 5 5.070 0.657 5.593 1.00 21.24 H new ATOM 0 HG22 VAL A 5 3.568 0.184 4.762 1.00 21.24 H new ATOM 0 HG23 VAL A 5 3.914 -0.432 6.396 1.00 21.24 H new ATOM 71 N SER A 6 1.746 -1.894 4.331 1.00 2.22 N ATOM 72 CA SER A 6 0.567 -1.436 3.606 1.00 12.21 C ATOM 73 C SER A 6 0.179 -0.024 4.036 1.00 61.23 C ATOM 74 O SER A 6 0.636 0.471 5.066 1.00 0.43 O ATOM 75 CB SER A 6 -0.605 -2.392 3.839 1.00 5.04 C ATOM 76 OG SER A 6 -1.793 -1.895 3.250 1.00 75.44 O ATOM 0 H SER A 6 1.580 -2.106 5.315 1.00 2.22 H new ATOM 0 HA SER A 6 0.808 -1.420 2.543 1.00 12.21 H new ATOM 0 HB2 SER A 6 -0.369 -3.370 3.420 1.00 5.04 H new ATOM 0 HB3 SER A 6 -0.757 -2.532 4.909 1.00 5.04 H new ATOM 0 HG SER A 6 -2.526 -2.525 3.411 1.00 75.44 H new ATOM 82 N CYS A 7 -0.667 0.619 3.238 1.00 30.20 N ATOM 83 CA CYS A 7 -1.117 1.974 3.533 1.00 35.51 C ATOM 84 C CYS A 7 -2.619 2.001 3.802 1.00 54.14 C ATOM 85 O CYS A 7 -3.413 2.464 2.982 1.00 34.23 O ATOM 86 CB CYS A 7 -0.779 2.910 2.372 1.00 44.31 C ATOM 87 SG CYS A 7 1.005 3.209 2.154 1.00 62.13 S ATOM 0 H CYS A 7 -1.055 0.223 2.382 1.00 30.20 H new ATOM 0 HA CYS A 7 -0.599 2.316 4.429 1.00 35.51 H new ATOM 0 HB2 CYS A 7 -1.181 2.489 1.451 1.00 44.31 H new ATOM 0 HB3 CYS A 7 -1.280 3.865 2.531 1.00 44.31 H new ATOM 92 N PRO A 8 -3.020 1.494 4.977 1.00 24.11 N ATOM 93 CA PRO A 8 -4.428 1.449 5.382 1.00 41.43 C ATOM 94 C PRO A 8 -4.990 2.836 5.677 1.00 73.31 C ATOM 95 O PRO A 8 -6.169 3.102 5.439 1.00 65.43 O ATOM 96 CB PRO A 8 -4.404 0.600 6.655 1.00 75.44 C ATOM 97 CG PRO A 8 -3.027 0.767 7.197 1.00 51.41 C ATOM 98 CD PRO A 8 -2.128 0.925 6.002 1.00 51.41 C ATOM 0 HA PRO A 8 -5.066 1.045 4.596 1.00 41.43 H new ATOM 0 HB2 PRO A 8 -5.154 0.938 7.370 1.00 75.44 H new ATOM 0 HB3 PRO A 8 -4.619 -0.446 6.437 1.00 75.44 H new ATOM 0 HG2 PRO A 8 -2.967 1.639 7.848 1.00 51.41 H new ATOM 0 HG3 PRO A 8 -2.735 -0.097 7.794 1.00 51.41 H new ATOM 0 HD2 PRO A 8 -1.288 1.586 6.216 1.00 51.41 H new ATOM 0 HD3 PRO A 8 -1.709 -0.030 5.685 1.00 51.41 H new ATOM 106 N ASP A 9 -4.141 3.715 6.196 1.00 1.30 N ATOM 107 CA ASP A 9 -4.553 5.076 6.522 1.00 31.53 C ATOM 108 C ASP A 9 -5.233 5.738 5.329 1.00 53.45 C ATOM 109 O ASP A 9 -6.112 6.583 5.492 1.00 15.13 O ATOM 110 CB ASP A 9 -3.346 5.905 6.963 1.00 51.22 C ATOM 111 CG ASP A 9 -2.949 5.631 8.400 1.00 44.31 C ATOM 112 OD1 ASP A 9 -2.402 4.541 8.667 1.00 23.41 O ATOM 113 OD2 ASP A 9 -3.184 6.508 9.257 1.00 24.04 O ATOM 0 H ASP A 9 -3.163 3.510 6.400 1.00 1.30 H new ATOM 0 HA ASP A 9 -5.269 5.026 7.343 1.00 31.53 H new ATOM 0 HB2 ASP A 9 -2.502 5.689 6.308 1.00 51.22 H new ATOM 0 HB3 ASP A 9 -3.575 6.964 6.848 1.00 51.22 H new ATOM 118 N GLY A 10 -4.819 5.349 4.126 1.00 2.54 N ATOM 119 CA GLY A 10 -5.398 5.917 2.923 1.00 62.13 C ATOM 120 C GLY A 10 -4.430 6.821 2.185 1.00 75.04 C ATOM 121 O GLY A 10 -4.819 7.872 1.674 1.00 4.24 O ATOM 0 H GLY A 10 -4.093 4.651 3.964 1.00 2.54 H new ATOM 0 HA2 GLY A 10 -5.715 5.111 2.261 1.00 62.13 H new ATOM 0 HA3 GLY A 10 -6.291 6.484 3.186 1.00 62.13 H new ATOM 125 N TYR A 11 -3.168 6.413 2.129 1.00 44.13 N ATOM 126 CA TYR A 11 -2.141 7.196 1.451 1.00 21.03 C ATOM 127 C TYR A 11 -1.762 6.559 0.118 1.00 43.43 C ATOM 128 O TYR A 11 -1.815 5.339 -0.040 1.00 10.13 O ATOM 129 CB TYR A 11 -0.901 7.326 2.338 1.00 52.12 C ATOM 130 CG TYR A 11 -0.980 8.469 3.325 1.00 21.51 C ATOM 131 CD1 TYR A 11 0.056 9.388 3.437 1.00 55.53 C ATOM 132 CD2 TYR A 11 -2.089 8.628 4.147 1.00 62.42 C ATOM 133 CE1 TYR A 11 -0.012 10.434 4.338 1.00 64.52 C ATOM 134 CE2 TYR A 11 -2.165 9.670 5.050 1.00 51.44 C ATOM 135 CZ TYR A 11 -1.124 10.571 5.142 1.00 71.55 C ATOM 136 OH TYR A 11 -1.196 11.610 6.041 1.00 63.14 O ATOM 0 H TYR A 11 -2.831 5.545 2.545 1.00 44.13 H new ATOM 0 HA TYR A 11 -2.546 8.189 1.256 1.00 21.03 H new ATOM 0 HB2 TYR A 11 -0.756 6.394 2.885 1.00 52.12 H new ATOM 0 HB3 TYR A 11 -0.024 7.464 1.705 1.00 52.12 H new ATOM 0 HD1 TYR A 11 0.929 9.283 2.810 1.00 55.53 H new ATOM 0 HD2 TYR A 11 -2.906 7.925 4.078 1.00 62.42 H new ATOM 0 HE1 TYR A 11 0.802 11.140 4.412 1.00 64.52 H new ATOM 0 HE2 TYR A 11 -3.035 9.779 5.681 1.00 51.44 H new ATOM 0 HH TYR A 11 -2.045 11.563 6.528 1.00 63.14 H new ATOM 146 N THR A 12 -1.377 7.396 -0.842 1.00 34.52 N ATOM 147 CA THR A 12 -0.989 6.917 -2.163 1.00 33.15 C ATOM 148 C THR A 12 0.505 6.623 -2.223 1.00 61.55 C ATOM 149 O THR A 12 1.241 6.894 -1.274 1.00 61.12 O ATOM 150 CB THR A 12 -1.345 7.940 -3.258 1.00 5.23 C ATOM 151 OG1 THR A 12 -1.157 7.357 -4.552 1.00 42.42 O ATOM 152 CG2 THR A 12 -0.487 9.190 -3.129 1.00 63.13 C ATOM 0 H THR A 12 -1.326 8.408 -0.729 1.00 34.52 H new ATOM 0 HA THR A 12 -1.545 5.997 -2.342 1.00 33.15 H new ATOM 0 HB THR A 12 -2.391 8.222 -3.136 1.00 5.23 H new ATOM 0 HG1 THR A 12 -1.496 6.438 -4.549 1.00 42.42 H new ATOM 0 HG21 THR A 12 -0.756 9.898 -3.913 1.00 63.13 H new ATOM 0 HG22 THR A 12 -0.654 9.647 -2.154 1.00 63.13 H new ATOM 0 HG23 THR A 12 0.565 8.921 -3.228 1.00 63.13 H new ATOM 160 N CYS A 13 0.949 6.066 -3.346 1.00 14.41 N ATOM 161 CA CYS A 13 2.356 5.735 -3.531 1.00 41.15 C ATOM 162 C CYS A 13 3.160 6.974 -3.916 1.00 25.35 C ATOM 163 O CYS A 13 2.765 7.736 -4.798 1.00 72.54 O ATOM 164 CB CYS A 13 2.511 4.659 -4.608 1.00 53.11 C ATOM 165 SG CYS A 13 1.636 3.105 -4.237 1.00 55.03 S ATOM 0 H CYS A 13 0.354 5.835 -4.141 1.00 14.41 H new ATOM 0 HA CYS A 13 2.741 5.352 -2.586 1.00 41.15 H new ATOM 0 HB2 CYS A 13 2.144 5.053 -5.556 1.00 53.11 H new ATOM 0 HB3 CYS A 13 3.571 4.444 -4.742 1.00 53.11 H new ATOM 170 N CYS A 14 4.292 7.168 -3.246 1.00 51.45 N ATOM 171 CA CYS A 14 5.153 8.314 -3.516 1.00 71.51 C ATOM 172 C CYS A 14 6.621 7.949 -3.318 1.00 23.34 C ATOM 173 O CYS A 14 6.973 7.237 -2.377 1.00 30.31 O ATOM 174 CB CYS A 14 4.779 9.485 -2.605 1.00 64.32 C ATOM 175 SG CYS A 14 3.665 10.701 -3.378 1.00 2.45 S ATOM 0 H CYS A 14 4.634 6.547 -2.513 1.00 51.45 H new ATOM 0 HA CYS A 14 5.007 8.610 -4.555 1.00 71.51 H new ATOM 0 HB2 CYS A 14 4.305 9.094 -1.705 1.00 64.32 H new ATOM 0 HB3 CYS A 14 5.691 9.992 -2.290 1.00 64.32 H new ATOM 180 N ARG A 15 7.474 8.442 -4.210 1.00 74.11 N ATOM 181 CA ARG A 15 8.903 8.167 -4.134 1.00 45.50 C ATOM 182 C ARG A 15 9.626 9.262 -3.354 1.00 23.43 C ATOM 183 O ARG A 15 9.251 10.433 -3.414 1.00 12.24 O ATOM 184 CB ARG A 15 9.497 8.051 -5.539 1.00 25.21 C ATOM 185 CG ARG A 15 10.735 7.170 -5.606 1.00 15.20 C ATOM 186 CD ARG A 15 11.448 7.313 -6.941 1.00 62.22 C ATOM 187 NE ARG A 15 10.906 6.408 -7.951 1.00 70.20 N ATOM 188 CZ ARG A 15 11.383 6.316 -9.187 1.00 60.43 C ATOM 189 NH1 ARG A 15 12.407 7.069 -9.564 1.00 71.13 N ATOM 190 NH2 ARG A 15 10.836 5.468 -10.049 1.00 70.03 N ATOM 0 H ARG A 15 7.200 9.034 -4.994 1.00 74.11 H new ATOM 0 HA ARG A 15 9.038 7.221 -3.610 1.00 45.50 H new ATOM 0 HB2 ARG A 15 8.739 7.651 -6.213 1.00 25.21 H new ATOM 0 HB3 ARG A 15 9.750 9.048 -5.901 1.00 25.21 H new ATOM 0 HG2 ARG A 15 11.416 7.436 -4.798 1.00 15.20 H new ATOM 0 HG3 ARG A 15 10.451 6.129 -5.454 1.00 15.20 H new ATOM 0 HD2 ARG A 15 11.359 8.341 -7.291 1.00 62.22 H new ATOM 0 HD3 ARG A 15 12.511 7.112 -6.807 1.00 62.22 H new ATOM 0 HE ARG A 15 10.118 5.814 -7.693 1.00 70.20 H new ATOM 0 HH11 ARG A 15 12.831 7.721 -8.904 1.00 71.13 H new ATOM 0 HH12 ARG A 15 12.771 6.996 -10.514 1.00 71.13 H new ATOM 0 HH21 ARG A 15 10.049 4.886 -9.762 1.00 70.03 H new ATOM 0 HH22 ARG A 15 11.203 5.398 -10.998 1.00 70.03 H new ATOM 204 N LEU A 16 10.664 8.872 -2.622 1.00 62.30 N ATOM 205 CA LEU A 16 11.440 9.819 -1.829 1.00 21.11 C ATOM 206 C LEU A 16 12.597 10.391 -2.642 1.00 71.21 C ATOM 207 O LEU A 16 13.055 9.775 -3.604 1.00 3.10 O ATOM 208 CB LEU A 16 11.975 9.140 -0.567 1.00 64.42 C ATOM 209 CG LEU A 16 11.067 9.194 0.661 1.00 11.35 C ATOM 210 CD1 LEU A 16 9.710 8.582 0.350 1.00 41.12 C ATOM 211 CD2 LEU A 16 11.718 8.482 1.838 1.00 12.02 C ATOM 0 H LEU A 16 10.988 7.907 -2.561 1.00 62.30 H new ATOM 0 HA LEU A 16 10.782 10.639 -1.542 1.00 21.11 H new ATOM 0 HB2 LEU A 16 12.177 8.094 -0.799 1.00 64.42 H new ATOM 0 HB3 LEU A 16 12.929 9.599 -0.309 1.00 64.42 H new ATOM 0 HG LEU A 16 10.917 10.239 0.932 1.00 11.35 H new ATOM 0 HD11 LEU A 16 9.078 8.630 1.237 1.00 41.12 H new ATOM 0 HD12 LEU A 16 9.239 9.136 -0.462 1.00 41.12 H new ATOM 0 HD13 LEU A 16 9.840 7.541 0.052 1.00 41.12 H new ATOM 0 HD21 LEU A 16 11.057 8.531 2.703 1.00 12.02 H new ATOM 0 HD22 LEU A 16 11.899 7.439 1.578 1.00 12.02 H new ATOM 0 HD23 LEU A 16 12.665 8.966 2.077 1.00 12.02 H new ATOM 223 N GLN A 17 13.065 11.571 -2.247 1.00 73.43 N ATOM 224 CA GLN A 17 14.169 12.224 -2.939 1.00 43.21 C ATOM 225 C GLN A 17 15.358 11.279 -3.082 1.00 12.24 C ATOM 226 O GLN A 17 16.068 11.307 -4.086 1.00 64.14 O ATOM 227 CB GLN A 17 14.594 13.487 -2.187 1.00 72.05 C ATOM 228 CG GLN A 17 14.718 13.288 -0.685 1.00 55.34 C ATOM 229 CD GLN A 17 13.480 13.737 0.066 1.00 32.54 C ATOM 230 OE1 GLN A 17 12.444 14.024 -0.535 1.00 5.43 O ATOM 231 NE2 GLN A 17 13.580 13.798 1.389 1.00 21.11 N ATOM 0 H GLN A 17 12.697 12.093 -1.452 1.00 73.43 H new ATOM 0 HA GLN A 17 13.827 12.501 -3.936 1.00 43.21 H new ATOM 0 HB2 GLN A 17 15.551 13.829 -2.580 1.00 72.05 H new ATOM 0 HB3 GLN A 17 13.869 14.277 -2.382 1.00 72.05 H new ATOM 0 HG2 GLN A 17 14.903 12.234 -0.476 1.00 55.34 H new ATOM 0 HG3 GLN A 17 15.582 13.843 -0.319 1.00 55.34 H new ATOM 0 HE21 GLN A 17 14.458 13.551 1.846 1.00 21.11 H new ATOM 0 HE22 GLN A 17 12.779 14.092 1.948 1.00 21.11 H new ATOM 240 N SER A 18 15.568 10.444 -2.069 1.00 61.13 N ATOM 241 CA SER A 18 16.673 9.493 -2.080 1.00 25.11 C ATOM 242 C SER A 18 16.447 8.409 -3.129 1.00 62.41 C ATOM 243 O SER A 18 17.389 7.941 -3.768 1.00 32.00 O ATOM 244 CB SER A 18 16.839 8.856 -0.699 1.00 21.40 C ATOM 245 OG SER A 18 18.149 8.342 -0.528 1.00 12.41 O ATOM 0 H SER A 18 14.988 10.407 -1.231 1.00 61.13 H new ATOM 0 HA SER A 18 17.584 10.035 -2.334 1.00 25.11 H new ATOM 0 HB2 SER A 18 16.632 9.596 0.074 1.00 21.40 H new ATOM 0 HB3 SER A 18 16.111 8.054 -0.575 1.00 21.40 H new ATOM 0 HG SER A 18 18.230 7.942 0.363 1.00 12.41 H new ATOM 251 N GLY A 19 15.189 8.013 -3.301 1.00 3.31 N ATOM 252 CA GLY A 19 14.860 6.987 -4.273 1.00 4.11 C ATOM 253 C GLY A 19 14.309 5.732 -3.627 1.00 22.43 C ATOM 254 O GLY A 19 14.575 4.621 -4.086 1.00 10.32 O ATOM 0 H GLY A 19 14.392 8.385 -2.784 1.00 3.31 H new ATOM 0 HA2 GLY A 19 14.128 7.380 -4.978 1.00 4.11 H new ATOM 0 HA3 GLY A 19 15.752 6.735 -4.847 1.00 4.11 H new ATOM 258 N ALA A 20 13.541 5.907 -2.557 1.00 15.21 N ATOM 259 CA ALA A 20 12.951 4.779 -1.847 1.00 15.33 C ATOM 260 C ALA A 20 11.432 4.778 -1.983 1.00 52.43 C ATOM 261 O ALA A 20 10.843 5.743 -2.470 1.00 55.24 O ATOM 262 CB ALA A 20 13.350 4.812 -0.379 1.00 44.20 C ATOM 0 H ALA A 20 13.313 6.820 -2.163 1.00 15.21 H new ATOM 0 HA ALA A 20 13.331 3.861 -2.296 1.00 15.33 H new ATOM 0 HB1 ALA A 20 12.902 3.964 0.139 1.00 44.20 H new ATOM 0 HB2 ALA A 20 14.435 4.756 -0.296 1.00 44.20 H new ATOM 0 HB3 ALA A 20 12.999 5.740 0.073 1.00 44.20 H new ATOM 268 N TRP A 21 10.805 3.690 -1.551 1.00 54.42 N ATOM 269 CA TRP A 21 9.353 3.564 -1.626 1.00 44.54 C ATOM 270 C TRP A 21 8.695 4.083 -0.352 1.00 63.34 C ATOM 271 O TRP A 21 9.221 3.906 0.745 1.00 25.24 O ATOM 272 CB TRP A 21 8.959 2.105 -1.862 1.00 1.52 C ATOM 273 CG TRP A 21 9.260 1.625 -3.249 1.00 55.44 C ATOM 274 CD1 TRP A 21 10.205 0.709 -3.613 1.00 52.21 C ATOM 275 CD2 TRP A 21 8.613 2.039 -4.458 1.00 34.30 C ATOM 276 NE1 TRP A 21 10.184 0.528 -4.975 1.00 45.10 N ATOM 277 CE2 TRP A 21 9.216 1.331 -5.516 1.00 41.53 C ATOM 278 CE3 TRP A 21 7.581 2.936 -4.749 1.00 63.50 C ATOM 279 CZ2 TRP A 21 8.822 1.496 -6.841 1.00 73.04 C ATOM 280 CZ3 TRP A 21 7.191 3.098 -6.065 1.00 22.23 C ATOM 281 CH2 TRP A 21 7.810 2.381 -7.098 1.00 35.45 C ATOM 0 H TRP A 21 11.278 2.883 -1.145 1.00 54.42 H new ATOM 0 HA TRP A 21 9.003 4.167 -2.464 1.00 44.54 H new ATOM 0 HB2 TRP A 21 9.484 1.474 -1.145 1.00 1.52 H new ATOM 0 HB3 TRP A 21 7.893 1.988 -1.668 1.00 1.52 H new ATOM 0 HD1 TRP A 21 10.871 0.201 -2.931 1.00 52.21 H new ATOM 0 HE1 TRP A 21 10.791 -0.103 -5.498 1.00 45.10 H new ATOM 0 HE3 TRP A 21 7.097 3.492 -3.960 1.00 63.50 H new ATOM 0 HZ2 TRP A 21 9.298 0.945 -7.638 1.00 73.04 H new ATOM 0 HZ3 TRP A 21 6.395 3.789 -6.301 1.00 22.23 H new ATOM 0 HH2 TRP A 21 7.482 2.530 -8.116 1.00 35.45 H new ATOM 292 N GLY A 22 7.540 4.724 -0.506 1.00 65.42 N ATOM 293 CA GLY A 22 6.830 5.257 0.641 1.00 52.40 C ATOM 294 C GLY A 22 5.424 5.705 0.295 1.00 54.31 C ATOM 295 O GLY A 22 4.975 5.547 -0.841 1.00 22.51 O ATOM 0 H GLY A 22 7.084 4.883 -1.404 1.00 65.42 H new ATOM 0 HA2 GLY A 22 6.784 4.497 1.421 1.00 52.40 H new ATOM 0 HA3 GLY A 22 7.387 6.100 1.049 1.00 52.40 H new ATOM 299 N CYS A 23 4.724 6.265 1.276 1.00 4.43 N ATOM 300 CA CYS A 23 3.360 6.736 1.072 1.00 71.13 C ATOM 301 C CYS A 23 3.254 8.234 1.344 1.00 64.32 C ATOM 302 O CYS A 23 3.914 8.761 2.240 1.00 41.33 O ATOM 303 CB CYS A 23 2.393 5.972 1.979 1.00 3.21 C ATOM 304 SG CYS A 23 1.237 4.884 1.086 1.00 64.03 S ATOM 0 H CYS A 23 5.080 6.404 2.222 1.00 4.43 H new ATOM 0 HA CYS A 23 3.092 6.554 0.031 1.00 71.13 H new ATOM 0 HB2 CYS A 23 2.970 5.372 2.683 1.00 3.21 H new ATOM 0 HB3 CYS A 23 1.820 6.689 2.567 1.00 3.21 H new ATOM 309 N CYS A 24 2.420 8.914 0.565 1.00 71.44 N ATOM 310 CA CYS A 24 2.227 10.350 0.720 1.00 51.21 C ATOM 311 C CYS A 24 0.743 10.706 0.689 1.00 3.23 C ATOM 312 O CYS A 24 -0.081 9.929 0.208 1.00 53.34 O ATOM 313 CB CYS A 24 2.967 11.108 -0.384 1.00 62.32 C ATOM 314 SG CYS A 24 2.207 10.951 -2.032 1.00 55.01 S ATOM 0 H CYS A 24 1.866 8.493 -0.181 1.00 71.44 H new ATOM 0 HA CYS A 24 2.633 10.643 1.688 1.00 51.21 H new ATOM 0 HB2 CYS A 24 3.014 12.164 -0.116 1.00 62.32 H new ATOM 0 HB3 CYS A 24 3.994 10.746 -0.433 1.00 62.32 H new TER 319 CYS A 24